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{
"id": "jvasp-102644",
"created_at": "2022-09-04T14:36:41.656226Z",
"updated_at": "2022-09-04T14:36:41.656246Z",
"structure_string": "Zn2 Se1 S1\n1.0\n3.945998 0.000000 0.000000\n0.000000 3.945998 0.000000\n-0.000000 0.000000 5.580006\nZn Se S\n2 1 1\ndirect\n0.500000 0.000000 0.763108 Zn\n-0.000000 0.500000 0.236892 Zn\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 -0.000000 S\n",
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"volume": 86.88571663070361,
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"formula_full": "Zn2 Se1 S1",
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{
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"created_at": "2022-09-04T14:36:54.714596Z",
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"structure_string": "Zn2 Si2 As4\n1.0\n5.157559 0.000000 -2.360607\n-1.080446 5.043118 -2.360607\n0.008168 0.010104 6.832381\nZn Si As\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.499999 Zn\n0.500000 0.500000 -0.000001 Si\n0.750000 0.250000 0.499999 Si\n0.863066 0.875000 0.249999 As\n0.625000 0.136933 0.749999 As\n0.125000 0.613066 0.749999 As\n0.386933 0.375000 0.250000 As\n",
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"formula_full": "Zn2 Si2 As4",
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{
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"updated_at": "2022-09-04T14:38:55.490333Z",
"structure_string": "Zn1 Si1 N1\n1.0\n4.191707 -0.000000 -0.000000\n-2.095853 3.630125 0.000000\n0.000000 -0.000000 2.540282\nZn Si N\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Zn\n0.333334 0.666667 0.000000 Si\n0.000000 0.000000 0.000000 N\n",
"nsites": 3,
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"elements": [
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"density": 4.618149426851555,
"density_atomic": 0.0776116338482482,
"volume": 38.65399877891779,
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"formula_full": "Zn1 Si1 N1",
"formula_reduced": "ZnSiN",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-121245",
"created_at": "2022-09-04T14:38:55.249212Z",
"updated_at": "2022-09-04T14:38:55.249239Z",
"structure_string": "Zn1 Si1 N2\n1.0\n2.778580 -0.000000 -0.000000\n-0.000000 2.778580 -0.000000\n0.000000 0.000000 4.950904\nZn Si N\n1 1 2\ndirect\n0.499999 0.499999 0.550496 Zn\n-0.000000 0.000000 0.071181 Si\n-0.000000 0.000000 0.417351 N\n0.499999 0.499999 -0.029030 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "N-Si-Zn",
"density": 5.278655219317163,
"density_atomic": 0.10464769703113017,
"volume": 38.223488079342026,
"volume_molar": 5.754680638799493,
"formula_full": "Zn1 Si1 N2",
"formula_reduced": "ZnSiN2",
"formula_anonymous": "ABC2",
"energy_above_hull": null,
"spacegroup": 99
},
{
"id": "jvasp-121246",
"created_at": "2022-09-04T14:38:54.900629Z",
"updated_at": "2022-09-04T14:38:54.900651Z",
"structure_string": "Zn1 Si2 N2\n1.0\n2.961262 0.000000 0.000000\n-0.000000 2.961262 -0.000000\n0.000000 0.000000 7.010508\nZn Si N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Zn\n0.499999 0.499999 0.837482 Si\n0.499999 0.499999 0.162518 Si\n0.000000 0.499999 0.302503 N\n0.499999 0.000000 0.697498 N\n",
"nsites": 5,
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"elements": [
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"density": 4.040716434459662,
"density_atomic": 0.08133301050704984,
"volume": 61.47565384373183,
"volume_molar": 7.404300815199762,
"formula_full": "Zn1 Si2 N2",
"formula_reduced": "Zn(SiN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": null,
"spacegroup": 115
},
{
"id": "jvasp-35206",
"created_at": "2022-09-04T14:38:07.909873Z",
"updated_at": "2022-09-04T14:38:07.909894Z",
"structure_string": "Zn4 Si4 N8\n1.0\n5.074498 0.000000 0.000000\n0.000000 5.283628 0.000000\n0.000000 0.000000 6.305187\nZn Si N\n4 4 8\ndirect\n0.994226 0.916332 0.375303 Zn\n0.494226 0.083668 0.624697 Zn\n0.494226 0.583669 0.875303 Zn\n0.994226 0.416332 0.124697 Zn\n0.493921 0.572705 0.374913 Si\n0.993921 0.427295 0.625087 Si\n0.993921 0.927295 0.874914 Si\n0.493921 0.072705 0.125087 Si\n0.148580 0.555503 0.401427 N\n0.648580 0.444498 0.598573 N\n0.648580 0.944498 0.901428 N\n0.148580 0.055503 0.098573 N\n0.089274 0.607922 0.847943 N\n0.589274 0.392079 0.152057 N\n0.589274 0.892079 0.347943 N\n0.089274 0.107921 0.652058 N\n",
"nsites": 16,
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"elements": [
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"density": 4.774086831669304,
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"volume": 169.05315882574834,
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"formula_full": "Zn4 Si4 N8",
"formula_reduced": "ZnSiN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.737798875,
"spacegroup": 33
},
{
"id": "jvasp-106316",
"created_at": "2022-09-04T14:36:33.539578Z",
"updated_at": "2022-09-04T14:36:33.539600Z",
"structure_string": "Zn1 Si1 Ni2\n1.0\n2.768776 0.000000 -0.000000\n0.000000 2.768776 -0.000000\n0.000000 0.000000 6.140949\nZn Si Ni\n1 1 2\ndirect\n0.500001 0.500001 0.500000 Zn\n0.500001 0.500001 0.000000 Si\n0.000000 0.000000 0.782418 Ni\n0.000000 0.000000 0.217582 Ni\n",
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"elements": [
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"density": 7.438340132300544,
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"volume": 47.07725525279136,
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"formula_full": "Zn1 Si1 Ni2",
"formula_reduced": "ZnSiNi2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-104646",
"created_at": "2022-09-04T14:36:55.215921Z",
"updated_at": "2022-09-04T14:36:55.215947Z",
"structure_string": "Zn1 Si1 Ni2\n1.0\n3.486691 0.000000 2.013042\n1.162230 3.287284 2.013042\n-0.000000 0.000000 4.026085\nZn Si Ni\n1 1 2\ndirect\n0.500000 0.499999 0.499999 Zn\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ni\n0.750000 0.749999 0.749999 Ni\n",
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"elements": [
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"volume": 46.14595372914501,
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"formula_full": "Zn1 Si1 Ni2",
"formula_reduced": "ZnSiNi2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-101276",
"created_at": "2022-09-04T14:38:13.897698Z",
"updated_at": "2022-09-04T14:38:13.897720Z",
"structure_string": "Zn12 Si4 Ni8\n1.0\n6.589235 -0.000000 3.804296\n2.196412 6.212391 3.804296\n-0.000000 -0.000000 7.608594\nZn Si Ni\n12 4 8\ndirect\n0.939647 0.310354 0.939646 Zn\n0.939647 0.939646 0.310354 Zn\n0.310354 0.310354 0.939646 Zn\n0.060354 0.689646 0.689646 Zn\n0.310354 0.939646 0.939646 Zn\n0.689647 0.060354 0.689646 Zn\n0.689647 0.689646 0.060354 Zn\n0.060354 0.060354 0.689646 Zn\n0.060354 0.689646 0.060354 Zn\n0.310354 0.939646 0.310354 Zn\n0.939647 0.310354 0.310354 Zn\n0.689647 0.060354 0.060354 Zn\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.288251 0.288251 0.635249 Ni\n0.635249 0.288251 0.288251 Ni\n0.288251 0.288251 0.288251 Ni\n0.364751 0.711749 0.711749 Ni\n0.288251 0.635249 0.288251 Ni\n0.711749 0.711749 0.364752 Ni\n0.711749 0.364751 0.711749 Ni\n0.711749 0.711749 0.711749 Ni\n",
"nsites": 24,
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"elements": [
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"density": 7.287104356686461,
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"formula_full": "Zn12 Si4 Ni8",
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},
{
"id": "jvasp-51653",
"created_at": "2022-09-04T14:38:17.305702Z",
"updated_at": "2022-09-04T14:38:17.305720Z",
"structure_string": "Zn4 Si4 O12\n1.0\n5.213088 0.233265 1.172842\n1.480289 6.608784 0.411946\n0.347659 -0.075500 6.775722\nZn Si O\n4 4 12\ndirect\n0.250000 0.765462 0.234538 Zn\n0.250000 0.108846 0.891153 Zn\n0.750001 0.891154 0.108846 Zn\n0.750000 0.234538 0.765461 Zn\n0.234841 0.218524 0.387175 Si\n0.734841 0.387175 0.218524 Si\n0.265160 0.612825 0.781476 Si\n0.765160 0.781476 0.612825 Si\n0.143302 0.790376 0.962994 O\n0.875483 0.859742 0.381611 O\n0.643302 0.962994 0.790376 O\n-0.023192 0.383337 0.327514 O\n0.624518 0.618389 0.140258 O\n0.124518 0.140258 0.618388 O\n0.856699 0.209624 0.037006 O\n0.375483 0.381611 0.859742 O\n0.356699 0.037006 0.209624 O\n0.476808 0.327514 0.383337 O\n0.023193 0.616662 0.672486 O\n0.523193 0.672486 0.616662 O\n",
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"O"
],
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"volume": 228.46842938998253,
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"formula_full": "Zn4 Si4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 15
},
{
"id": "jvasp-116408",
"created_at": "2022-09-04T14:38:42.327138Z",
"updated_at": "2022-09-04T14:38:42.327174Z",
"structure_string": "Zn1 Si1 O1\n1.0\n2.777158 -0.000000 0.000000\n-0.000000 2.777158 -0.000000\n0.000000 -0.000000 6.217846\nZn Si O\n1 1 1\ndirect\n0.000000 0.000000 0.600348 Zn\n0.000000 0.000000 0.042377 Si\n0.000000 0.000000 0.297335 O\n",
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"elements": [
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"formula_full": "Zn1 Si1 O1",
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-116406",
"created_at": "2022-09-04T14:38:42.313989Z",
"updated_at": "2022-09-04T14:38:42.314012Z",
"structure_string": "Zn1 Si1 O1\n1.0\n6.477130 -0.000000 0.000000\n-0.000000 6.477130 0.000000\n0.000000 0.000000 4.762595\nZn Si O\n1 1 1\ndirect\n-0.022267 0.299047 0.000000 Zn\n0.272530 -0.024681 0.000000 Si\n-0.054683 -0.059002 0.000000 O\n",
"nsites": 3,
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"formula_full": "Zn1 Si1 O1",
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}
]
}